2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C11H17N3O3 — CID 136780949

IUPAC2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOCCOCCc1nc2c(c(=O)[nH]1)CNC2
InChIInChI=1S/C11H17N3O3/c1-16-4-5-17-3-2-10-13-9-7-12-6-8(9)11(15)14-10/h12H,2-7H2,1H3,(H,13,14,15)
InChIKeyBYWVSTNRBXXLCF-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.42
Rot. Bonds6

About 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136780949) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136780949
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOCCOCCc1nc2c(c(=O)[nH]1)CNC2
InChIInChI=1S/C11H17N3O3/c1-16-4-5-17-3-2-10-13-9-7-12-6-8(9)11(15)14-10/h12H,2-7H2,1H3,(H,13,14,15)
InChIKeyBYWVSTNRBXXLCF-UHFFFAOYSA-N
XLogP-0.42
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136842552
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 137012999
2-Isopropyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-ol
CID 136108517
5-[1-[3-(2-methoxyethoxy)propylamino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136091329
2-Ethyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one
CID 136108512
2-Propyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one
CID 136108518
2-(2-aminoethyl)-6-propan-2-yl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136311335
2-(2-aminoethyl)-6-propyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136311336
methyl 2-(2-aminoethyl)-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 136311402
2-(2-aminoethyl)-6-ethyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136316642
2-(aminomethyl)-6-propyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136316647
2-(2-Ethoxyethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136745822

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136780949) is 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is COCCOCCc1nc2c(c(=O)[nH]1)CNC2.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is BYWVSTNRBXXLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-16-4-5-17-3-2-10-13-9-7-12-6-8(9)11(15)14-10/h12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 239.27 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136780949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).